2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide

C17H17N5O4S — CID 133449174

IUPAC2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
SMILESCn1cc(CNc2cc([N+](=O)[O-])ccc2S(N)(=O)=O)c(-c2ccccc2)n1
InChIInChI=1S/C17H17N5O4S/c1-21-11-13(17(20-21)12-5-3-2-4-6-12)10-19-15-9-14(22(23)24)7-8-16(15)27(18,25)26/h2-9,11,19H,10H2,1H3,(H2,18,25,26)
InChIKeyRGSLZISIHXSNPZ-UHFFFAOYSA-N
MW387.42 g/mol
LogP2.25
Rot. Bonds6

About 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide

2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide (PubChem CID 133449174) has the molecular formula C17H17N5O4S and a molecular weight of 387.42 g/mol. Its IUPAC name is 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
PubChem CID133449174
Molecular FormulaC17H17N5O4S
Molecular Weight387.42 g/mol
Exact Mass387.10
IUPAC Name2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
SMILESCn1cc(CNc2cc([N+](=O)[O-])ccc2S(N)(=O)=O)c(-c2ccccc2)n1
InChIInChI=1S/C17H17N5O4S/c1-21-11-13(17(20-21)12-5-3-2-4-6-12)10-19-15-9-14(22(23)24)7-8-16(15)27(18,25)26/h2-9,11,19H,10H2,1H3,(H2,18,25,26)
InChIKeyRGSLZISIHXSNPZ-UHFFFAOYSA-N
XLogP2.25
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
CID 133462753
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
[2-methyl-4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3,5-dinitrophenyl]methanol
CID 133449049

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide (CID 133449174) is 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide is Cn1cc(CNc2cc([N+](=O)[O-])ccc2S(N)(=O)=O)c(-c2ccccc2)n1.
What is the InChIKey of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide?
The InChIKey is RGSLZISIHXSNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4S/c1-21-11-13(17(20-21)12-5-3-2-4-6-12)10-19-15-9-14(22(23)24)7-8-16(15)27(18,25)26/h2-9,11,19H,10H2,1H3,(H2,18,25,26).
What are the key properties of 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide?
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide has a molecular weight of 387.42 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 133449174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).